(3S,6S,9S,14Ar)-6,9-Dibenzyl-3-{6-[(2S)-2-Oxiranyl]-6-Oxohexyl}Decahydropyrrolo[1,2-A][1,4,7,10]Tetraazacyclododecine-1,4,7,10-Tetrone

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Properties Simple | Detailed

Formula C33H40N4O6
IUPAC Name (3s,6s,9s,12s)-3,6-dibenzyl-9-[6-[(2s)-oxiran-2-yl]-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Molecular Mass 588.694 g·mol−1
Heat of Formation -781.5 ± 16.7 kJ·mol−1
Dipole Moment 9.14 ± 1.08 D
Volume 737.26 Å 3
Surface Area 557.73 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy 0.28 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9s,12s)-3,6-bis(benzyl)-9-[6-keto-6-[(2s)-oxiran-2-yl]hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-diquinone
  • (3s,6s,9s,12s)-9-[6-[(2s)-2-oxiranyl]-6-oxohexyl]-3,6-bis(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  • (3s,6s,9s,12s)-9-[6-[(2s)-oxiran-2-yl]-6-oxo-hexyl]-3,6-bis(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  • (3s,6s,9s,12s)-9-[6-[(2s)-oxiran-2-yl]-6-oxohexyl]-3,6-bis(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
InChIKey LLOKIGWPNVSDGJ-RRUDZPKISA-N
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